2-methoxy-3-{[(propan-2-yl)amino]methyl}-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 750644
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(C)C)CCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c1-13(2)21-11-14-10-16-17(22-18(14)25-3)12-23(19(16)24)9-7-15-6-4-5-8-20-15/h4-6,8,10,13,21H,7,9,11-12H2,1-3H3
• InChIKey: SCKSWXLAIJTNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{[(propan-2-yl)amino]methyl}-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-[(isopropylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(isopropylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.009112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.236076
• LogD (pH = 7.4): 0.52334374
• Log P: 1.4800684
• 摩尔折射率: 96.6303 cm^3
• 极化性: 37.160614 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7